Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. First-principles theory of infrared absorption spectra at surfaces and interfaces: Application to the Si(100): H2O surface
 
research article

First-principles theory of infrared absorption spectra at surfaces and interfaces: Application to the Si(100): H2O surface

Giustino, F.
•
Pasquarello, Alfredo  
2008
Physical Review B

We calculate the transverse and the longitudinal infrared absorption spectra of the hydrated silicon surface using a first-principles approach. The absorption spectra are computed for two different configurations of water molecules dissociatively chemisorbed on the Si(100)-(2 X 1) surface at full coverage. Our calculations compare favorably with the experimental spectra for both the frequency and the intensity of the absorption peaks. Our results suggest the possibility of combining infrared spectroscopy and first-principles theoretical modeling to investigate the phase diagram of the Si(100): H2O surface and similar systems. We also provide a detailed discussion of the underlying formalism, already introduced by Giustino and Pasquarello [Phys. Rev. Lett. 95, 187402 (2005)]. The methods described here are of general validity and provide a basis for the theoretical modeling of infrared spectroscopy at surfaces and interfaces.

  • Files
  • Details
  • Versions
  • Metrics
Loading...
Thumbnail Image
Name

PhysRevB.78.075307.pdf

Type

Main Document

Version

Published version

Access type

openaccess

License Condition

N/A

Size

292.57 KB

Format

Adobe PDF

Checksum (MD5)

20fb4c53e40dccb0513c039f407ce955

Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés